OpenMM 4: A reusable, extensible, hardware independent library for high performance molecular simulation

Peter Eastman, Mark S. Friedrichs, John D. Chodera, Randall J. Radmer, Christopher M. Bruns, Joy P. Ku, Kyle A. Beauchamp, Thomas J. Lane, Lee Ping Wang, Diwakar Shukla, Tony Tye, Mike Houston, Timo Stich, Christoph Klein, Michael R. Shirts, Vijay S. Pande

Research output: Contribution to journalArticlepeer-review

Abstract

OpenMM is a software toolkit for performing molecular simulations on a range of high performance computing architectures. It is based on a layered architecture: the lower layers function as a reusable library that can be invoked by any application, while the upper layers form a complete environment for running molecular simulations. The library API hides all hardware-specific dependencies and optimizations from the users and developers of simulation programs: they can be run without modification on any hardware on which the API has been implemented. The current implementations of OpenMM include support for graphics processing units using the OpenCL and CUDA frameworks. In addition, OpenMM was designed to be extensible, so new hardware architectures can be accommodated and new functionality (e.g., energy terms and integrators) can be easily added.

Original languageEnglish (US)
Pages (from-to)461-469
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume9
Issue number1
DOIs
StatePublished - Jan 8 2013
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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